chempirical

N-(2-Chloroacetyl)valine

C7H12ClNO3CAS 4090-17-9193.63 g/mol

Open in Covalent MOL file
NHOClOHO
Alkyl halideCarboxylic acid

Properties

Molecular formula
C7H12ClNO3
Molar mass
193.63 g/mol
Exact mass
193.0506 Da
Melting point
129.5–130.5 °C
logP
1.29Crippen estimate
Polar surface area
69.9 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4

Identifiers

CAS number
4090-17-9
SMILES
CC(C)C(N=C(O)CCl)C(=O)O
InChIKey
LJRISAYPKJORFZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H12ClNO3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Valine, N-(2-chloroacetyl)-
  • Valine, N-(chloroacetyl)-, DL-
  • Valine, N-(chloroacetyl)-
  • DL-Valine, N-(chloroacetyl)-
  • N-Chloroacetyl-DL-valine
  • NSC 401063
  • 2-[(2-Chloroacetyl)amino]-3-methylbutanoic acid
  • 2-(2-Chloroacetamido)-3-methylbutanoic acid

Work with N-(2-Chloroacetyl)valine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Glycyl-L-valine1963-21-966 % similar Glycyl-dl-valine2325-17-966 % similar N-(2-Chloroacetyl)alanine1190-32-565 % similar N-(2-Chloroacetyl)-L-leucine688-12-058 % similar N-Acetyl-D-valine17916-88-054 % similar N-Acetylvaline3067-19-454 % similar Acetylvaline96-81-154 % similar 2-Chloro-N-(1-methylethyl)acetamide2895-21-852 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

N-(2-Chloroacetyl)-L-valine2279-16-5 Methyl 4-oxo-3-piperidinecarboxylate hydrochloride71486-53-8

Elsewhere

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